[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine

C13H12ClF3N4S — CID 69411908

IUPAC[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine
SMILESCn1nc(C(F)(F)F)c(C=NN)c1SCc1ccccc1Cl
InChIInChI=1S/C13H12ClF3N4S/c1-21-12(22-7-8-4-2-3-5-10(8)14)9(6-19-18)11(20-21)13(15,16)17/h2-6H,7,18H2,1H3
InChIKeyARSTWGGUNHLIQV-UHFFFAOYSA-N
MW348.78 g/mol
LogP3.68
Rot. Bonds4

About [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine

[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine (PubChem CID 69411908) has the molecular formula C13H12ClF3N4S and a molecular weight of 348.78 g/mol. Its IUPAC name is [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine.

Molecular Properties

Compound Name[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine
PubChem CID69411908
Molecular FormulaC13H12ClF3N4S
Molecular Weight348.78 g/mol
Exact Mass348.04
IUPAC Name[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine
SMILESCn1nc(C(F)(F)F)c(C=NN)c1SCc1ccccc1Cl
InChIInChI=1S/C13H12ClF3N4S/c1-21-12(22-7-8-4-2-3-5-10(8)14)9(6-19-18)11(20-21)13(15,16)17/h2-6H,7,18H2,1H3
InChIKeyARSTWGGUNHLIQV-UHFFFAOYSA-N
XLogP3.68
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.78
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-{5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl}-N-hydroxymethanimine
CID 9559823
N-[[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidene]hydroxylamine
CID 1473677
5-[(4-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde oxime
CID 9559828
[[5-[(2-Chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylideneamino] cyclopropanecarboxylate
CID 1473703
1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
CID 3808002
(Z)-1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-methoxymethanimine
CID 5928442
N-{[5-[(2-chlorobenzyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methylene}-N-[(cyclopropylcarbonyl)oxy]amine
CID 9619285
5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1475829
(E)-[(5-{[(2-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)methylidene]amino 2,2-dichloroacetate
CID 9633608
4-chloro-3-(4-chloro-2-fluorophenyl)-1-methyl-5-methylthio-1H-pyrazole
CID 15672358
4-Chloro-3-(2,4-dichlorophenyl)-5-(difluoromethylsulfanyl)-1-methylpyrazole
CID 15672364
3-(4-Chloro-2-fluorophenyl)-1,4-dimethyl-5-methylsulfanylpyrazole
CID 18690743

Frequently Asked Questions

What is the IUPAC name of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine?
The IUPAC name of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine (CID 69411908) is [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine.
What is the SMILES notation for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine?
The canonical SMILES for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine is Cn1nc(C(F)(F)F)c(C=NN)c1SCc1ccccc1Cl.
What is the InChIKey of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine?
The InChIKey is ARSTWGGUNHLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N4S/c1-21-12(22-7-8-4-2-3-5-10(8)14)9(6-19-18)11(20-21)13(15,16)17/h2-6H,7,18H2,1H3.
What are the key properties of [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine?
[5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine has a molecular weight of 348.78 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-chlorophenyl)methylsulfanyl]-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylidenehydrazine is sourced from PubChem (CID 69411908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).